12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C149H84F9N13O4 — CID 158351719

IUPAC12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(C#N)c1-n1c2ccccc2c2ccc(-c3ncccn3)cc21.Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc(-c2c(C)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/2C51H28F3N3O2.C47H28F3N7/c1-28-12-11-17-38(51(52,53)54)44(28)37-26-27-41(56-39-18-7-3-13-29(39)33-22-24-35-31-15-5-9-20-42(31)58-49(35)47(33)56)45(55-2)46(37)57-40-19-8-4-14-30(40)34-23-25-36-32-16-6-10-21-43(32)59-50(36)48(34)57;1-28-11-10-16-37(51(52,53)54)45(28)35-21-24-40(56-38-17-6-2-12-29(38)31-22-25-43-46(49(31)56)33-14-4-8-19-41(33)58-43)36(27-55)48(35)57-39-18-7-3-13-30(39)32-23-26-44-47(50(32)57)34-15-5-9-20-42(34)59-44;1-28-9-6-12-37(47(48,49)50)43(28)35-19-20-40(56-38-13-4-2-10-31(38)33-17-15-29(25-41(33)56)45-52-21-7-22-53-45)36(27-51)44(35)57-39-14-5-3-11-32(39)34-18-16-30(26-42(34)57)46-54-23-8-24-55-46/h3-27H,1H3;2-26H,1H3;2-26H,1H3
InChIKeyGSJZKPZUHNSXDP-UHFFFAOYSA-N
MW2291.38 g/mol
LogP41.43
Rot. Bonds11

About 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 158351719) has the molecular formula C149H84F9N13O4 and a molecular weight of 2291.38 g/mol. Its IUPAC name is 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID158351719
Molecular FormulaC149H84F9N13O4
Molecular Weight2291.38 g/mol
Exact Mass2289.66
IUPAC Name12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(C#N)c1-n1c2ccccc2c2ccc(-c3ncccn3)cc21.Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc(-c2c(C)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/2C51H28F3N3O2.C47H28F3N7/c1-28-12-11-17-38(51(52,53)54)44(28)37-26-27-41(56-39-18-7-3-13-29(39)33-22-24-35-31-15-5-9-20-42(31)58-49(35)47(33)56)45(55-2)46(37)57-40-19-8-4-14-30(40)34-23-25-36-32-16-6-10-21-43(32)59-50(36)48(34)57;1-28-11-10-16-37(51(52,53)54)45(28)35-21-24-40(56-38-17-6-2-12-29(38)31-22-25-43-46(49(31)56)33-14-4-8-19-41(33)58-43)36(27-55)48(35)57-39-18-7-3-13-30(39)32-23-26-44-47(50(32)57)34-15-5-9-20-42(34)59-44;1-28-9-6-12-37(47(48,49)50)43(28)35-19-20-40(56-38-13-4-2-10-31(38)33-17-15-29(25-41(33)56)45-52-21-7-22-53-45)36(27-51)44(35)57-39-14-5-3-11-32(39)34-18-16-30(26-42(34)57)46-54-23-8-24-55-46/h3-27H,1H3;2-26H,1H3;2-26H,1H3
InChIKeyGSJZKPZUHNSXDP-UHFFFAOYSA-N
XLogP41.43
TPSA185.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.38
LogP ≤ 541.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 158351719) is 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(C#N)c1-n1c2ccccc2c2ccc(-c3ncccn3)cc21.Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc(-c2c(C)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is GSJZKPZUHNSXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H28F3N3O2.C47H28F3N7/c1-28-12-11-17-38(51(52,53)54)44(28)37-26-27-41(56-39-18-7-3-13-29(39)33-22-24-35-31-15-5-9-20-42(31)58-49(35)47(33)56)45(55-2)46(37)57-40-19-8-4-14-30(40)34-23-25-36-32-16-6-10-21-43(32)59-50(36)48(34)57;1-28-11-10-16-37(51(52,53)54)45(28)35-21-24-40(56-38-17-6-2-12-29(38)31-22-25-43-46(49(31)56)33-14-4-8-19-41(33)58-43)36(27-55)48(35)57-39-18-7-3-13-30(39)32-23-26-44-47(50(32)57)34-15-5-9-20-42(34)59-44;1-28-9-6-12-37(47(48,49)50)43(28)35-19-20-40(56-38-13-4-2-10-31(38)33-17-15-29(25-41(33)56)45-52-21-7-22-53-45)36(27-51)44(35)57-39-14-5-3-11-32(39)34-18-16-30(26-42(34)57)46-54-23-8-24-55-46/h3-27H,1H3;2-26H,1H3;2-26H,1H3.
What are the key properties of 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 2291.38 g/mol, XLogP of 41.43, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 158351719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).